2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid

C17H14F3N3O2 — CID 118215933

IUPAC2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid
SMILESCc1cccc(F)c1Cn1nc(C)c2ncc(C(F)(F)C(=O)O)cc21
InChIInChI=1S/C17H14F3N3O2/c1-9-4-3-5-13(18)12(9)8-23-14-6-11(17(19,20)16(24)25)7-21-15(14)10(2)22-23/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyXMHKJPJULDKBRO-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.41
Rot. Bonds4

About 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid

2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid (PubChem CID 118215933) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid
PubChem CID118215933
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid
SMILESCc1cccc(F)c1Cn1nc(C)c2ncc(C(F)(F)C(=O)O)cc21
InChIInChI=1S/C17H14F3N3O2/c1-9-4-3-5-13(18)12(9)8-23-14-6-11(17(19,20)16(24)25)7-21-15(14)10(2)22-23/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyXMHKJPJULDKBRO-UHFFFAOYSA-N
XLogP3.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid (CID 118215933) is 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid is Cc1cccc(F)c1Cn1nc(C)c2ncc(C(F)(F)C(=O)O)cc21.
What is the InChIKey of 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid?
The InChIKey is XMHKJPJULDKBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-9-4-3-5-13(18)12(9)8-23-14-6-11(17(19,20)16(24)25)7-21-15(14)10(2)22-23/h3-7H,8H2,1-2H3,(H,24,25).
What are the key properties of 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid?
2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid has a molecular weight of 349.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid is sourced from PubChem (CID 118215933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).